8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine

C18H15ClN2S — CID 19099357

IUPAC8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine
SMILESClc1ccc2c(c1)C(C1=CCCNC1)=Nc1ccccc1S2
InChIInChI=1S/C18H15ClN2S/c19-13-7-8-16-14(10-13)18(12-4-3-9-20-11-12)21-15-5-1-2-6-17(15)22-16/h1-2,4-8,10,20H,3,9,11H2
InChIKeyOGYCUUFJGXLJKO-UHFFFAOYSA-N
MW326.85 g/mol
LogP4.85
Rot. Bonds1

About 8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine

8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine (PubChem CID 19099357) has the molecular formula C18H15ClN2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine
PubChem CID19099357
Molecular FormulaC18H15ClN2S
Molecular Weight326.85 g/mol
Exact Mass326.06
IUPAC Name8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine
SMILESClc1ccc2c(c1)C(C1=CCCNC1)=Nc1ccccc1S2
InChIInChI=1S/C18H15ClN2S/c19-13-7-8-16-14(10-13)18(12-4-3-9-20-11-12)21-15-5-1-2-6-17(15)22-16/h1-2,4-8,10,20H,3,9,11H2
InChIKeyOGYCUUFJGXLJKO-UHFFFAOYSA-N
XLogP4.85
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine?
The IUPAC name of 8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine (CID 19099357) is 8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for 8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine is Clc1ccc2c(c1)C(C1=CCCNC1)=Nc1ccccc1S2.
What is the InChIKey of 8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine?
The InChIKey is OGYCUUFJGXLJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2S/c19-13-7-8-16-14(10-13)18(12-4-3-9-20-11-12)21-15-5-1-2-6-17(15)22-16/h1-2,4-8,10,20H,3,9,11H2.
What are the key properties of 8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine?
8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine has a molecular weight of 326.85 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(1,2,3,6-tetrahydropyridin-5-yl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 19099357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).